data_4900 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H and 15N chemical shift assignments of the C-terminal xylan binding module of C. fimi xylanase 11A ; _BMRB_accession_number 4900 _BMRB_flat_file_name bmr4900.str _Entry_type original _Submission_date 2000-11-20 _Accession_date 2000-11-21 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details . loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Bolam David N . 2 Xie Hefang . . 3 White Peter . . 4 Simpson Peter J . 5 Hancock Susan M . 6 Williamson Michael P . 7 Gilbert Harry J . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 441 "15N chemical shifts" 97 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2001-08-08 original BMRB . stop_ _Original_release_date 2000-11-21 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Evidence for Synergy Between Family 2b Carbohydrate Binding Modules in Cellulomonas fimi xylanase 11A ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code 21226234 _PubMed_ID 11327868 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Bolam David N. . 2 Xie Hefang . . 3 White Peter . . 4 Simpson Peter J. . 5 Hancock Susan M. . 6 Williamson Michael P. . 7 Gilbert Harry J. . stop_ _Journal_abbreviation Biochemistry _Journal_volume 40 _Journal_issue 8 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 2468 _Page_last 2477 _Year 2001 _Details . loop_ _Keyword 'Xylan binding module' synergy xylanase stop_ save_ ################################## # Molecular system description # ################################## save_XBD2b-2 _Saveframe_category molecular_system _Mol_system_name 'C-terminal xylan binding module' _Abbreviation_common XBD2b-2 _Enzyme_commission_number 3.2.1.37 loop_ _Mol_system_component_name _Mol_label XBD $XBD stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'all disulfide bound' loop_ _Biological_function 'xylan binding module from a xylanase' stop_ _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_XBD _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'xylanase 11A' _Abbreviation_common Xyn11A _Molecular_mass . _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 88 _Mol_residue_sequence ; TGSCSVSAVRGEEWADRFNV TYSVSGSSSWVVTLGLNGGQ SVQSSWNAALTGSSGTVTAR PNGSGNSFGVTFYKNGSSAT PGATCATG ; loop_ _Residue_seq_code _Residue_label 1 THR 2 GLY 3 SER 4 CYS 5 SER 6 VAL 7 SER 8 ALA 9 VAL 10 ARG 11 GLY 12 GLU 13 GLU 14 TRP 15 ALA 16 ASP 17 ARG 18 PHE 19 ASN 20 VAL 21 THR 22 TYR 23 SER 24 VAL 25 SER 26 GLY 27 SER 28 SER 29 SER 30 TRP 31 VAL 32 VAL 33 THR 34 LEU 35 GLY 36 LEU 37 ASN 38 GLY 39 GLY 40 GLN 41 SER 42 VAL 43 GLN 44 SER 45 SER 46 TRP 47 ASN 48 ALA 49 ALA 50 LEU 51 THR 52 GLY 53 SER 54 SER 55 GLY 56 THR 57 VAL 58 THR 59 ALA 60 ARG 61 PRO 62 ASN 63 GLY 64 SER 65 GLY 66 ASN 67 SER 68 PHE 69 GLY 70 VAL 71 THR 72 PHE 73 TYR 74 LYS 75 ASN 76 GLY 77 SER 78 SER 79 ALA 80 THR 81 PRO 82 GLY 83 ALA 84 THR 85 CYS 86 ALA 87 THR 88 GLY stop_ _Sequence_homology_query_date 2008-08-19 _Sequence_homology_query_revised_last_date 2008-08-19 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value PDB 1HEH 'C-Terminal Xylan Binding Domain From Cellulomonas Fimi Xylanase 11a' 100.00 88 100.00 100.00 1.32e-40 PDB 1HEJ 'C-Terminal Xylan Binding Domain From Cellulomonas Fimi Xylanase 11a' 100.00 88 100.00 100.00 1.32e-40 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $XBD . 1708 Eubacteria . Cellulomonas fimi stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_name $XBD 'recombinant technology' 'E. coli' Escherichia coli BL21 . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $XBD 1.0 mM . stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $XBD 1.0 mM '[U-99% 15N]' stop_ save_ ############################ # Computer software used # ############################ save_Felix _Saveframe_category software _Name FELIX _Version 97 _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 600 _Details . save_ save_NMR_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 500 _Details . save_ ############################# # NMR applied experiments # ############################# save_1H-15N_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-15N NOESY' _Sample_label . save_ save_1H-15N_TOCSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-15N TOCSY' _Sample_label . save_ save_HNHA_3 _Saveframe_category NMR_applied_experiment _Experiment_name HNHA _Sample_label . save_ save_HNHB_4 _Saveframe_category NMR_applied_experiment _Experiment_name HNHB _Sample_label . save_ save_E.COSY_5 _Saveframe_category NMR_applied_experiment _Experiment_name E.COSY _Sample_label . save_ ####################### # Sample conditions # ####################### save_Ex-cond_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 5.0 0.1 n/a temperature 303 0.5 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS H 1 'methyl protons' ppm 0.0 internal direct . . . 1.0 DSS N 15 'methyl protons' ppm 0.0 . indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_set_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '1H-15N NOESY' '1H-15N TOCSY' HNHA HNHB E.COSY stop_ _Sample_conditions_label $Ex-cond_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name XBD _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 . 1 THR H H 8.23 0.02 1 2 . 1 THR HA H 4.46 0.02 1 3 . 1 THR HB H 4.35 0.02 1 4 . 1 THR HG2 H 1.26 0.02 1 5 . 1 THR N N 113.2 0.1 1 6 . 2 GLY HA2 H 4.12 0.02 2 7 . 2 GLY HA3 H 4.14 0.02 2 8 . 3 SER H H 8.27 0.1 1 9 . 3 SER HA H 4.72 0.02 1 10 . 3 SER HB2 H 3.89 0.02 1 11 . 3 SER HB3 H 3.89 0.02 1 12 . 3 SER N N 115.2 0.1 1 13 . 4 CYS H H 8.65 0.02 1 14 . 4 CYS HA H 5.26 0.02 1 15 . 4 CYS HB2 H 3.24 0.02 2 16 . 4 CYS HB3 H 3.32 0.02 2 17 . 4 CYS N N 116.0 0.1 1 18 . 5 SER H H 8.80 0.02 1 19 . 5 SER HA H 4.95 0.02 1 20 . 5 SER HB2 H 3.78 0.02 1 21 . 5 SER HB3 H 3.78 0.02 1 22 . 5 SER N N 115.3 0.1 1 23 . 6 VAL H H 8.80 0.02 1 24 . 6 VAL HA H 5.25 0.02 1 25 . 6 VAL HB H 1.67 0.02 1 26 . 6 VAL HG1 H 0.74 0.02 2 27 . 6 VAL HG2 H 0.76 0.02 2 28 . 6 VAL N N 120.5 0.1 1 29 . 7 SER H H 8.68 0.02 1 30 . 7 SER HA H 4.82 0.02 1 31 . 7 SER HB2 H 3.76 0.02 1 32 . 7 SER HB3 H 3.76 0.02 1 33 . 7 SER N N 123.1 0.1 1 34 . 8 ALA H H 8.60 0.02 1 35 . 8 ALA HA H 4.85 0.02 1 36 . 8 ALA HB H 1.06 0.02 1 37 . 8 ALA N N 126.5 0.1 1 38 . 9 VAL H H 8.59 0.02 1 39 . 9 VAL HA H 4.21 0.02 1 40 . 9 VAL HB H 1.80 0.02 1 41 . 9 VAL HG1 H 0.84 0.02 2 42 . 9 VAL HG2 H 0.88 0.02 2 43 . 9 VAL N N 122.9 0.1 1 44 . 10 ARG H H 9.01 0.02 1 45 . 10 ARG HA H 4.37 0.02 1 46 . 10 ARG HB2 H 1.77 0.02 2 47 . 10 ARG HB3 H 2.11 0.02 2 48 . 10 ARG HG2 H 1.70 0.02 2 49 . 10 ARG HG3 H 1.77 0.02 2 50 . 10 ARG HD2 H 3.13 0.02 1 51 . 10 ARG HD3 H 3.13 0.02 1 52 . 10 ARG HE H 7.60 0.02 1 53 . 10 ARG N N 130.8 0.1 1 54 . 10 ARG NE N 84.6 0.1 1 55 . 11 GLY H H 8.80 0.02 1 56 . 11 GLY HA2 H 3.57 0.02 2 57 . 11 GLY HA3 H 4.56 0.02 2 58 . 12 GLU H H 8.89 0.02 1 59 . 12 GLU HA H 3.79 0.02 1 60 . 12 GLU HB2 H 1.11 0.02 2 61 . 12 GLU HB3 H 1.67 0.02 2 62 . 12 GLU HG2 H 1.94 0.02 1 63 . 12 GLU HG3 H 1.94 0.02 1 64 . 12 GLU N N 126.7 0.1 1 65 . 13 GLU H H 7.77 0.02 1 66 . 13 GLU HA H 4.87 0.02 1 67 . 13 GLU HB2 H 1.92 0.02 2 68 . 13 GLU HB3 H 2.40 0.02 2 69 . 13 GLU HG2 H 2.08 0.02 1 70 . 13 GLU HG3 H 2.08 0.02 1 71 . 13 GLU N N 120.2 0.1 1 72 . 14 TRP H H 9.18 0.02 1 73 . 14 TRP HA H 5.04 0.02 1 74 . 14 TRP HB2 H 3.25 0.02 2 75 . 14 TRP HB3 H 3.79 0.02 2 76 . 14 TRP HD1 H 7.37 0.02 1 77 . 14 TRP HE1 H 10.02 0.02 1 78 . 14 TRP HE3 H 7.49 0.02 1 79 . 14 TRP HZ2 H 7.35 0.02 1 80 . 14 TRP HZ3 H 6.83 0.02 1 81 . 14 TRP HH2 H 7.08 0.02 1 82 . 14 TRP N N 126.3 0.1 1 83 . 14 TRP NE1 N 129.3 0.1 1 84 . 15 ALA H H 9.13 0.02 1 85 . 15 ALA HA H 4.29 0.02 1 86 . 15 ALA HB H 1.61 0.02 1 87 . 15 ALA N N 122.7 0.1 1 88 . 16 ASP H H 8.71 0.02 1 89 . 16 ASP HA H 5.05 0.02 1 90 . 16 ASP HB2 H 2.86 0.02 2 91 . 16 ASP HB3 H 3.16 0.02 2 92 . 16 ASP N N 108.6 0.1 1 93 . 17 ARG H H 7.83 0.02 1 94 . 17 ARG HA H 5.99 0.02 1 95 . 17 ARG HB2 H 1.31 0.02 2 96 . 17 ARG HB3 H 1.57 0.02 2 97 . 17 ARG HG2 H 1.68 0.02 1 98 . 17 ARG HG3 H 1.68 0.02 1 99 . 17 ARG HD2 H 2.42 0.02 2 100 . 17 ARG HD3 H 2.65 0.02 2 101 . 17 ARG HE H 7.02 0.02 1 102 . 17 ARG N N 119.6 0.1 1 103 . 17 ARG NE N 84.2 0.1 1 104 . 18 PHE H H 9.04 0.02 1 105 . 18 PHE HA H 5.70 0.02 1 106 . 18 PHE HB2 H 3.38 0.02 2 107 . 18 PHE HB3 H 3.40 0.02 2 108 . 18 PHE HD1 H 7.04 0.02 1 109 . 18 PHE HD2 H 7.04 0.02 1 110 . 18 PHE HE1 H 7.07 0.02 1 111 . 18 PHE HE2 H 7.07 0.02 1 112 . 18 PHE HZ H 7.00 0.02 1 113 . 18 PHE N N 115.7 0.1 1 114 . 19 ASN H H 8.97 0.02 1 115 . 19 ASN HA H 6.16 0.02 1 116 . 19 ASN HB2 H 3.10 0.02 2 117 . 19 ASN HB3 H 3.18 0.02 2 118 . 19 ASN HD21 H 7.24 0.02 2 119 . 19 ASN HD22 H 7.78 0.02 2 120 . 19 ASN N N 120.3 0.1 1 121 . 19 ASN ND2 N 110.0 0.1 1 122 . 20 VAL H H 9.08 0.02 1 123 . 20 VAL HA H 4.45 0.02 1 124 . 20 VAL HB H 1.97 0.02 1 125 . 20 VAL HG1 H 0.19 0.02 2 126 . 20 VAL HG2 H 1.34 0.02 2 127 . 20 VAL N N 120.7 0.1 1 128 . 21 THR H H 8.34 0.02 1 129 . 21 THR HA H 4.79 0.02 1 130 . 21 THR HB H 3.83 0.02 1 131 . 21 THR HG2 H 1.00 0.02 1 132 . 21 THR N N 120.6 0.1 1 133 . 22 TYR H H 9.17 0.02 1 134 . 22 TYR HA H 4.99 0.02 1 135 . 22 TYR HB2 H 0.86 0.02 2 136 . 22 TYR HB3 H 1.81 0.02 2 137 . 22 TYR HD1 H 6.30 0.02 1 138 . 22 TYR HD2 H 6.30 0.02 1 139 . 22 TYR HE1 H 6.50 0.02 1 140 . 22 TYR HE2 H 6.50 0.02 1 141 . 22 TYR HH H 7.87 0.02 3 142 . 22 TYR N N 129.1 0.1 1 143 . 23 SER H H 8.50 0.02 1 144 . 23 SER HA H 5.15 0.02 1 145 . 23 SER HB2 H 3.55 0.02 2 146 . 23 SER HB3 H 3.72 0.02 2 147 . 23 SER N N 115.4 0.1 1 148 . 24 VAL H H 9.01 0.02 1 149 . 24 VAL HA H 4.58 0.02 1 150 . 24 VAL HB H 1.25 0.02 1 151 . 24 VAL HG1 H -0.29 0.02 2 152 . 24 VAL HG2 H 0.46 0.02 2 153 . 24 VAL N N 129.4 0.1 1 154 . 25 SER H H 9.08 0.02 1 155 . 25 SER HA H 4.85 0.02 1 156 . 25 SER HB2 H 3.70 0.02 2 157 . 25 SER HB3 H 3.73 0.02 2 158 . 25 SER N N 122.7 0.2 1 159 . 26 GLY H H 8.64 0.02 1 160 . 26 GLY HA2 H 3.67 0.02 2 161 . 26 GLY HA3 H 4.59 0.02 2 162 . 26 GLY N N 110.7 0.1 1 163 . 27 SER H H 7.32 0.02 1 164 . 27 SER HA H 4.62 0.02 1 165 . 27 SER HB2 H 3.32 0.02 2 166 . 27 SER HB3 H 4.07 0.02 2 167 . 27 SER N N 111.1 0.1 1 168 . 28 SER H H 8.86 0.02 1 169 . 28 SER HA H 5.15 0.02 1 170 . 28 SER HB2 H 4.06 0.02 2 171 . 28 SER HB3 H 4.14 0.02 2 172 . 29 SER H H 8.59 0.02 1 173 . 29 SER HA H 4.47 0.02 1 174 . 29 SER HB2 H 3.70 0.02 2 175 . 29 SER HB3 H 3.85 0.02 2 176 . 29 SER N N 120.7 0.1 1 177 . 30 TRP H H 6.20 0.02 1 178 . 30 TRP HA H 4.99 0.02 1 179 . 30 TRP HB2 H 3.15 0.02 2 180 . 30 TRP HB3 H 3.40 0.02 2 181 . 30 TRP HD1 H 7.20 0.02 1 182 . 30 TRP HE1 H 10.48 0.02 1 183 . 30 TRP HE3 H 7.29 0.02 1 184 . 30 TRP HZ2 H 7.81 0.02 1 185 . 30 TRP HZ3 H 6.12 0.02 1 186 . 30 TRP HH2 H 6.59 0.02 1 187 . 30 TRP N N 118.9 0.1 1 188 . 30 TRP NE1 N 130.5 0.1 1 189 . 31 VAL H H 8.99 0.02 1 190 . 31 VAL HA H 4.76 0.02 1 191 . 31 VAL HB H 1.98 0.02 1 192 . 31 VAL HG1 H 0.80 0.02 2 193 . 31 VAL HG2 H 0.85 0.02 2 194 . 31 VAL N N 118.5 0.1 1 195 . 32 VAL H H 9.90 0.02 1 196 . 32 VAL HA H 5.21 0.02 1 197 . 32 VAL HB H 1.97 0.02 1 198 . 32 VAL HG1 H 0.76 0.02 2 199 . 32 VAL HG2 H 0.79 0.02 2 200 . 32 VAL N N 131.4 0.1 1 201 . 33 THR H H 8.69 0.02 1 202 . 33 THR HA H 4.75 0.02 1 203 . 33 THR HB H 3.89 0.02 1 204 . 33 THR HG2 H 1.04 0.02 1 205 . 33 THR N N 124.3 0.1 1 206 . 34 LEU H H 9.68 0.02 1 207 . 34 LEU HA H 5.16 0.02 1 208 . 34 LEU HB2 H 0.97 0.02 2 209 . 34 LEU HB3 H 1.87 0.02 2 210 . 34 LEU HG H 1.35 0.02 1 211 . 34 LEU HD1 H 0.18 0.02 2 212 . 34 LEU HD2 H 0.72 0.02 2 213 . 34 LEU N N 128.9 0.1 1 214 . 35 GLY H H 8.68 0.02 1 215 . 35 GLY HA2 H 3.26 0.02 2 216 . 35 GLY HA3 H 4.60 0.02 2 217 . 35 GLY N N 110.7 0.1 1 218 . 36 LEU H H 7.99 0.02 1 219 . 36 LEU HA H 3.89 0.02 1 220 . 36 LEU HB2 H 1.77 0.02 2 221 . 36 LEU HB3 H 2.05 0.02 2 222 . 36 LEU HG H 1.48 0.02 1 223 . 36 LEU HD1 H 0.85 0.02 1 224 . 36 LEU HD2 H 0.85 0.02 1 225 . 36 LEU N N 127.1 0.1 1 226 . 37 ASN H H 8.54 0.02 1 227 . 37 ASN HA H 4.78 0.02 1 228 . 37 ASN HB2 H 2.43 0.02 2 229 . 37 ASN HB3 H 2.55 0.02 2 230 . 37 ASN HD21 H 6.38 0.02 2 231 . 37 ASN HD22 H 6.80 0.02 2 232 . 37 ASN N N 119.2 0.1 1 233 . 37 ASN ND2 N 114.9 0.1 1 234 . 38 GLY H H 8.90 0.02 1 235 . 38 GLY HA2 H 3.80 0.02 2 236 . 38 GLY HA3 H 3.95 0.02 2 237 . 38 GLY N N 110.7 0.1 1 238 . 39 GLY H H 9.11 0.02 1 239 . 39 GLY HA2 H 3.91 0.02 2 240 . 39 GLY HA3 H 4.39 0.02 2 241 . 39 GLY N N 114.5 0.1 1 242 . 40 GLN H H 8.33 0.02 1 243 . 40 GLN HA H 4.55 0.02 1 244 . 40 GLN HB2 H 1.86 0.02 2 245 . 40 GLN HB3 H 2.30 0.02 2 246 . 40 GLN HG2 H 3.09 0.02 2 247 . 40 GLN HG3 H 3.23 0.02 2 248 . 40 GLN HE21 H 6.94 0.02 2 249 . 40 GLN HE22 H 8.12 0.02 2 250 . 40 GLN N N 121.0 0.1 1 251 . 40 GLN NE2 N 109.8 0.1 1 252 . 41 SER H H 8.08 0.02 1 253 . 41 SER HA H 5.40 0.02 1 254 . 41 SER HB2 H 3.90 0.02 2 255 . 41 SER HB3 H 4.12 0.02 2 256 . 41 SER N N 111.4 0.1 1 257 . 42 VAL H H 9.01 0.02 1 258 . 42 VAL HA H 3.78 0.02 1 259 . 42 VAL HB H 2.02 0.02 1 260 . 42 VAL HG1 H 0.66 0.02 2 261 . 42 VAL HG2 H 0.96 0.02 2 262 . 42 VAL N N 122.1 0.1 1 263 . 43 GLN H H 9.44 0.02 1 264 . 43 GLN HA H 4.20 0.02 1 265 . 43 GLN HB2 H 0.56 0.02 2 266 . 43 GLN HB3 H 1.67 0.02 2 267 . 43 GLN HG2 H 1.84 0.02 2 268 . 43 GLN HG3 H 2.09 0.02 2 269 . 43 GLN HE21 H 6.66 0.02 2 270 . 43 GLN HE22 H 7.13 0.02 2 271 . 43 GLN N N 131.3 0.1 1 272 . 43 GLN NE2 N 110.5 0.1 1 273 . 44 SER H H 7.73 0.02 1 274 . 44 SER HA H 4.58 0.02 1 275 . 44 SER HB2 H 3.95 0.02 1 276 . 44 SER HB3 H 3.95 0.02 1 277 . 44 SER N N 110.4 0.1 1 278 . 45 SER H H 8.39 0.02 1 279 . 45 SER HA H 4.98 0.02 1 280 . 45 SER HB2 H 3.78 0.02 2 281 . 45 SER HB3 H 3.88 0.02 2 282 . 45 SER N N 111.8 0.1 1 283 . 46 TRP H H 8.74 0.02 1 284 . 46 TRP HA H 5.17 0.02 1 285 . 46 TRP HB2 H 3.15 0.02 2 286 . 46 TRP HB3 H 3.59 0.02 2 287 . 46 TRP HD1 H 7.10 0.02 1 288 . 46 TRP HE1 H 10.21 0.02 1 289 . 46 TRP HE3 H 7.18 0.02 1 290 . 46 TRP HZ2 H 7.28 0.02 1 291 . 46 TRP HZ3 H 7.04 0.02 1 292 . 46 TRP HH2 H 7.86 0.02 1 293 . 46 TRP N N 117.6 0.1 1 294 . 46 TRP NE1 N 129.4 0.1 1 295 . 47 ASN H H 8.99 0.02 1 296 . 47 ASN HA H 4.52 0.02 1 297 . 47 ASN HB2 H 3.75 0.02 1 298 . 47 ASN HB3 H 3.75 0.2 1 299 . 47 ASN HD21 H 7.18 0.02 2 300 . 47 ASN HD22 H 7.59 0.02 2 301 . 47 ASN N N 113.0 0.1 1 302 . 47 ASN ND2 N 109.7 0.1 1 303 . 48 ALA H H 7.50 0.02 1 304 . 48 ALA HA H 4.27 0.02 1 305 . 48 ALA HB H 0.80 0.02 1 306 . 48 ALA N N 114.4 0.1 1 307 . 49 ALA H H 8.93 0.02 1 308 . 49 ALA HA H 4.66 0.02 1 309 . 49 ALA HB H 1.19 0.02 1 310 . 49 ALA N N 122.9 0.1 1 311 . 50 LEU H H 8.93 0.02 1 312 . 50 LEU HA H 5.34 0.02 1 313 . 50 LEU HB2 H 1.52 0.02 1 314 . 50 LEU HB3 H 1.52 0.02 1 315 . 50 LEU HG H 1.52 0.02 1 316 . 50 LEU HD1 H 0.59 0.02 2 317 . 50 LEU HD2 H 0.68 0.02 2 318 . 50 LEU N N 129.5 0.1 1 319 . 51 THR H H 9.33 0.02 1 320 . 51 THR HA H 4.42 0.02 1 321 . 51 THR HB H 4.09 0.02 1 322 . 51 THR HG2 H 1.24 0.02 1 323 . 51 THR N N 119.4 0.1 1 324 . 52 GLY H H 8.55 0.02 1 325 . 52 GLY HA2 H 3.88 0.02 1 326 . 52 GLY HA3 H 3.88 0.02 1 327 . 52 GLY N N 115.6 0.1 1 328 . 53 SER H H 8.82 0.02 1 329 . 53 SER HA H 4.67 0.02 1 330 . 53 SER HB2 H 3.91 0.02 2 331 . 53 SER HB3 H 4.08 0.02 2 332 . 53 SER N N 111.3 0.1 1 333 . 54 SER H H 7.91 0.02 1 334 . 54 SER HA H 4.64 0.02 1 335 . 54 SER HB2 H 3.94 0.02 2 336 . 54 SER HB3 H 4.01 0.02 2 337 . 54 SER N N 115.0 0.1 1 338 . 55 GLY H H 9.12 0.02 1 339 . 55 GLY HA2 H 3.62 0.02 2 340 . 55 GLY HA3 H 4.15 0.02 2 341 . 55 GLY N N 110.9 0.1 1 342 . 56 THR H H 8.26 0.02 1 343 . 56 THR HA H 4.98 0.02 1 344 . 56 THR HB H 4.02 0.02 1 345 . 56 THR HG2 H 1.13 0.02 1 346 . 56 THR N N 123.4 0.1 1 347 . 57 VAL H H 8.69 0.02 1 348 . 57 VAL HA H 4.61 0.02 1 349 . 57 VAL HB H 1.80 0.02 1 350 . 57 VAL HG1 H 0.67 0.02 2 351 . 57 VAL HG2 H 0.79 0.02 2 352 . 57 VAL N N 129.3 0.1 1 353 . 58 THR H H 8.48 0.02 1 354 . 58 THR HA H 5.37 0.02 1 355 . 58 THR HB H 3.89 0.02 1 356 . 58 THR HG2 H 1.15 0.02 1 357 . 58 THR N N 118.7 0.1 1 358 . 59 ALA H H 9.76 0.02 1 359 . 59 ALA HA H 5.18 0.02 1 360 . 59 ALA HB H 0.65 0.02 1 361 . 59 ALA N N 127.5 0.1 1 362 . 60 ARG H H 8.38 0.02 1 363 . 60 ARG HA H 4.61 0.02 1 364 . 60 ARG HB2 H 1.25 0.02 1 365 . 60 ARG HB3 H 1.25 0.02 1 366 . 60 ARG HG2 H 1.64 0.02 2 367 . 60 ARG HG3 H 1.74 0.02 2 368 . 60 ARG HD2 H 3.07 0.02 2 369 . 60 ARG HD3 H 3.12 0.02 2 370 . 60 ARG HE H 7.23 0.02 1 371 . 60 ARG N N 121.4 0.1 1 372 . 60 ARG NE N 85.7 0.1 1 373 . 61 PRO HA H 4.32 0.02 1 374 . 61 PRO HB2 H 1.82 0.02 2 375 . 61 PRO HB3 H 2.07 0.02 2 376 . 61 PRO HG2 H 0.45 0.02 2 377 . 61 PRO HG3 H 1.52 0.02 2 378 . 61 PRO HD2 H 2.99 0.02 1 379 . 61 PRO HD3 H 2.99 0.02 1 380 . 62 ASN H H 9.20 0.02 1 381 . 62 ASN HA H 4.86 0.02 1 382 . 62 ASN HB2 H 2.18 0.02 2 383 . 62 ASN HB3 H 3.19 0.02 2 384 . 62 ASN HD21 H 6.66 0.02 2 385 . 62 ASN HD22 H 7.42 0.02 2 386 . 62 ASN N N 119.4 0.1 1 387 . 62 ASN ND2 N 108.5 0.1 1 388 . 63 GLY H H 7.69 0.02 1 389 . 63 GLY HA2 H 3.79 0.02 2 390 . 63 GLY HA3 H 4.40 0.02 2 391 . 63 GLY N N 107.3 0.1 1 392 . 64 SER H H 8.25 0.02 1 393 . 64 SER HA H 4.77 0.02 1 394 . 64 SER HB2 H 4.05 0.02 2 395 . 64 SER HB3 H 4.12 0.02 2 396 . 64 SER N N 115.4 0.1 1 397 . 65 GLY H H 8.76 0.02 1 398 . 65 GLY HA2 H 3.91 0.02 2 399 . 65 GLY HA3 H 4.76 0.02 2 400 . 65 GLY N N 110.9 0.1 1 401 . 66 ASN H H 8.67 0.02 1 402 . 66 ASN HA H 5.48 0.02 1 403 . 66 ASN HB2 H 2.87 0.02 2 404 . 66 ASN HB3 H 3.78 0.02 2 405 . 66 ASN HD21 H 7.20 0.02 2 406 . 66 ASN HD22 H 7.57 0.02 2 407 . 66 ASN N N 115.8 0.1 1 408 . 66 ASN ND2 N 114.0 0.1 1 409 . 67 SER H H 8.07 0.02 1 410 . 67 SER HA H 5.72 0.02 1 411 . 67 SER HB2 H 3.72 0.02 2 412 . 67 SER HB3 H 3.86 0.02 2 413 . 67 SER N N 113.4 0.1 1 414 . 68 PHE H H 9.14 0.02 1 415 . 68 PHE HA H 5.06 0.02 1 416 . 68 PHE HB2 H 2.88 0.02 2 417 . 68 PHE HB3 H 3.42 0.02 2 418 . 68 PHE HD1 H 6.74 0.02 1 419 . 68 PHE HD2 H 6.74 0.02 1 420 . 68 PHE HE1 H 6.34 0.02 1 421 . 68 PHE HE2 H 6.34 0.02 1 422 . 68 PHE HZ H 6.30 0.02 1 423 . 68 PHE N N 122.7 0.1 1 424 . 69 GLY H H 7.65 0.02 1 425 . 69 GLY HA2 H 2.55 0.02 2 426 . 69 GLY HA3 H 4.86 0.02 2 427 . 69 GLY N N 107.4 0.1 1 428 . 70 VAL H H 8.10 0.02 1 429 . 70 VAL HA H 3.95 0.02 1 430 . 70 VAL HB H 1.39 0.02 1 431 . 70 VAL HG1 H 0.07 0.02 2 432 . 70 VAL HG2 H 0.79 0.02 2 433 . 70 VAL N N 117.8 0.1 1 434 . 71 THR H H 8.44 0.02 1 435 . 71 THR HA H 5.13 0.02 1 436 . 71 THR HB H 3.92 0.02 1 437 . 71 THR HG1 H 5.69 0.02 1 438 . 71 THR HG2 H 0.95 0.02 1 439 . 71 THR N N 122.3 0.1 1 440 . 72 PHE H H 9.18 0.02 1 441 . 72 PHE HA H 5.07 0.02 1 442 . 72 PHE HB2 H 1.66 0.02 2 443 . 72 PHE HB3 H 2.64 0.02 2 444 . 72 PHE HD1 H 6.68 0.02 1 445 . 72 PHE HD2 H 6.68 0.02 1 446 . 72 PHE HE1 H 7.15 0.02 1 447 . 72 PHE HE2 H 7.15 0.02 1 448 . 72 PHE HZ H 7.24 0.02 1 449 . 72 PHE N N 125.9 0.1 1 450 . 73 TYR H H 9.37 0.02 1 451 . 73 TYR HA H 4.95 0.02 1 452 . 73 TYR HB2 H 3.04 0.02 2 453 . 73 TYR HB3 H 3.13 0.02 2 454 . 73 TYR HD1 H 7.19 0.02 1 455 . 73 TYR HD2 H 7.19 0.02 1 456 . 73 TYR HE1 H 6.86 0.02 1 457 . 73 TYR HE2 H 6.86 0.02 1 458 . 73 TYR N N 120.6 0.1 1 459 . 74 LYS H H 8.01 0.02 1 460 . 74 LYS HA H 4.54 0.02 1 461 . 74 LYS HB2 H 1.73 0.02 1 462 . 74 LYS HB3 H 1.73 0.02 1 463 . 74 LYS HG2 H 1.49 0.02 2 464 . 74 LYS HG3 H 1.95 0.02 2 465 . 74 LYS HD2 H 1.83 0.02 2 466 . 74 LYS HD3 H 1.73 0.02 2 467 . 74 LYS HE2 H 2.82 0.02 1 468 . 74 LYS HE3 H 2.82 0.02 1 469 . 74 LYS N N 120.9 0.1 1 470 . 75 ASN H H 9.13 0.02 1 471 . 75 ASN HA H 4.32 0.02 1 472 . 75 ASN HB2 H 2.58 0.02 2 473 . 75 ASN HB3 H 2.86 0.02 2 474 . 75 ASN HD21 H 6.74 0.02 2 475 . 75 ASN HD22 H 7.59 0.02 2 476 . 75 ASN N N 113.7 0.1 1 477 . 75 ASN ND2 N 112.9 0.1 1 478 . 76 GLY H H 8.17 0.02 1 479 . 76 GLY HA2 H 3.68 0.02 2 480 . 76 GLY HA3 H 4.51 0.02 2 481 . 76 GLY N N 103.6 0.1 1 482 . 77 SER H H 8.04 0.02 1 483 . 77 SER HA H 4.85 0.02 1 484 . 77 SER HB2 H 3.68 0.02 2 485 . 77 SER HB3 H 3.85 0.02 2 486 . 77 SER N N 115.7 0.1 1 487 . 78 SER H H 8.80 0.02 1 488 . 78 SER HA H 4.38 0.02 1 489 . 78 SER HB2 H 3.64 0.02 2 490 . 78 SER HB3 H 3.69 0.02 2 491 . 78 SER N N 115.3 0.1 1 492 . 79 ALA H H 7.81 0.02 1 493 . 79 ALA HA H 4.11 0.02 1 494 . 79 ALA HB H 1.24 0.02 1 495 . 79 ALA N N 125.2 0.1 1 496 . 80 THR H H 8.83 0.02 1 497 . 80 THR HA H 3.95 0.02 1 498 . 80 THR HB H 3.95 0.02 1 499 . 80 THR HG2 H 1.15 0.02 1 500 . 80 THR N N 121.6 0.1 1 501 . 81 PRO HA H 4.22 0.02 1 502 . 81 PRO HB2 H 1.79 0.02 1 503 . 81 PRO HB3 H 1.79 0.02 1 504 . 81 PRO HG2 H 0.07 0.02 2 505 . 81 PRO HG3 H 1.67 0.02 2 506 . 81 PRO HD2 H 3.20 0.02 2 507 . 81 PRO HD3 H 4.16 0.02 2 508 . 82 GLY H H 8.57 0.02 1 509 . 82 GLY HA2 H 3.77 0.02 2 510 . 82 GLY HA3 H 4.12 0.02 2 511 . 82 GLY N N 115.7 0.1 1 512 . 83 ALA H H 8.30 0.02 1 513 . 83 ALA HA H 5.63 0.02 1 514 . 83 ALA HB H 1.09 0.02 1 515 . 83 ALA N N 122.3 0.1 1 516 . 84 THR H H 8.43 0.02 1 517 . 84 THR HA H 4.54 0.02 1 518 . 84 THR HB H 4.26 0.02 1 519 . 84 THR HG2 H 1.25 0.02 1 520 . 84 THR N N 113.0 0.1 1 521 . 85 CYS H H 9.08 0.02 1 522 . 85 CYS HA H 5.12 0.02 1 523 . 85 CYS HB2 H 2.50 0.02 2 524 . 85 CYS HB3 H 3.09 0.02 2 525 . 85 CYS N N 122.8 0.1 1 526 . 86 ALA H H 8.99 0.02 1 527 . 86 ALA HA H 4.95 0.02 1 528 . 86 ALA HB H 1.54 0.02 1 529 . 86 ALA N N 132.6 0.1 1 530 . 87 THR H H 8.44 0.02 1 531 . 87 THR HA H 4.72 0.02 1 532 . 87 THR HB H 4.38 0.02 1 533 . 87 THR HG2 H 1.09 0.02 1 534 . 87 THR N N 111.3 0.1 1 535 . 88 GLY H H 7.82 0.02 1 536 . 88 GLY HA2 H 3.67 0.02 2 537 . 88 GLY HA3 H 3.83 0.02 2 538 . 88 GLY N N 116.5 0.1 1 stop_ save_